Cypermethrin_zeta_CONF240_gas

Title:	Cypermethrin_zeta_CONF240_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421233
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF240_gas
Cl	-3.024079	4.771299	1.330139
Cl	-3.000728	6.334315	-1.094066
O	1.915722	1.134994	-0.665409
O	0.580968	1.085652	1.134160
O	1.284033	-3.817202	1.665616
N	5.215684	1.314988	-0.857558
C	-1.617741	1.333570	-1.098765
C	-1.452961	2.635587	-0.369794
C	-0.236621	1.943187	-0.944018
C	-2.013732	0.118174	-0.295594
C	-2.183974	1.323948	-2.498748
C	-1.882098	3.913780	-0.952817
C	0.755833	1.354872	-0.022869
C	-2.545542	4.870843	-0.315765
C	2.931057	0.437635	0.054803
C	2.772278	-1.051080	-0.133960
C	4.205847	0.932753	-0.466793
C	2.117417	-1.785486	0.845264
C	3.194724	-1.668156	-1.304829
C	1.891834	-3.140888	0.654060
C	2.970424	-3.023819	-1.480485
C	2.321481	-3.768354	-0.508756
C	0.332432	-4.755326	1.383874
C	-0.613082	-4.576346	0.381020
C	0.305096	-5.888075	2.184304
C	-1.582092	-5.547600	0.181581
C	-0.676196	-6.845484	1.979876
C	-1.619511	-6.684421	0.975658
H	-1.541058	2.562716	0.708234
H	0.187018	2.359306	-1.851296
H	-1.610685	-0.791003	-0.746530
H	-3.100909	0.027669	-0.285306
H	-1.676157	0.158405	0.736609
H	-1.903921	0.402762	-3.011511
H	-1.833672	2.153191	-3.111869
H	-3.273516	1.372557	-2.469401
H	-1.640205	4.108206	-1.990297
H	2.886527	0.688265	1.118767
H	1.770591	-1.312566	1.754852
H	3.707884	-1.102007	-2.071615
H	3.311796	-3.511972	-2.383300
H	2.157606	-4.828475	-0.652731
H	-0.601506	-3.685521	-0.234022
H	1.046168	-6.008608	2.963492
H	-2.318253	-5.406840	-0.598823
H	-0.696190	-7.726972	2.606796
H	-2.379782	-7.436374	0.814902

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.716947
Cl2	C14	1.718923
O3	C13	1.344078
O3	C15	1.426857
O4	C13	1.200739
O5	C20	1.360172
O5	C23	1.365650
N6	C17	1.148291
C7	C11	1.510187
C7	C8	1.501266
C7	C10	1.509662
C7	C9	1.517588
C8	C12	1.468963
C8	H29	1.084074
C8	C9	1.512823
C9	H30	1.084333
C9	C13	1.476345
C10	H31	1.091967
C10	H32	1.090986
C10	H33	1.086747
C11	H34	1.090843
C11	H35	1.089162
C11	H36	1.091021
C12	C14	1.327389
C12	H37	1.082903
C15	C17	1.463658
C15	C16	1.509011
C15	H38	1.093992
C16	C19	1.389308
C16	C18	1.388191
C18	H39	1.082262
C18	C20	1.387286
C19	C21	1.385275
C19	H40	1.082506
C20	C22	1.389407
C21	H41	1.081621
C21	C22	1.385538
C22	H42	1.082331
C23	C25	1.387284
C23	C24	1.389873
C24	H43	1.082580
C24	C26	1.386395
C25	H44	1.082058
C25	C27	1.386130
C26	H45	1.082024
C26	C28	1.387199
C27	C28	1.387169
C27	H46	1.081873
C28	H47	1.081336

Total SCF energy

	Value	Units
Total Energy	-2050.66155834	Eh
Nuclear Repulsion	2700.42359604	Eh
Electronic Energy	-4751.08515439	Eh
One Electron Energy	-8175.83093539	Eh
Two Electron Energy	3424.74578101	Eh
Potential Energy	-4095.19149104	Eh
Kinetic Energy	2044.52993270	Eh
Virial Ratio	2.00299904
Dispersion correction	-0.023597722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.09216	-2.36511	-1.27295
y	-41.15634	39.61620	-1.54013
z	-8.47984	7.72154	-0.75830
μ [Debye]			5.43222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66155834	Eh
Final Single Point Energy	-2050.68515607
Nuclear Repulsion	2700.42359604	Eh
Dispersion correction	-0.023597722	Eh

Report data

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